sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid

C4H3N3NaO4+ — CID 54598356

IUPACsodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C4H3N3O4.Na/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1
InChIKeyJULRRLFKUBPDKU-UHFFFAOYSA-N
MW180.07 g/mol
LogP-4.84
Rot. Bonds1

About sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid

sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid (PubChem CID 54598356) has the molecular formula C4H3N3NaO4+ and a molecular weight of 180.07 g/mol. Its IUPAC name is sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid.

Molecular Properties

Compound Namesodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
PubChem CID54598356
Molecular FormulaC4H3N3NaO4+
Molecular Weight180.07 g/mol
Exact Mass180.00
IUPAC Namesodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid
SMILESO=C(O)c1nc(=O)[nH]c(=O)[nH]1.[Na+]
InChIInChI=1S/C4H3N3O4.Na/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1
InChIKeyJULRRLFKUBPDKU-UHFFFAOYSA-N
XLogP-4.84
TPSA115.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.07
LogP ≤ 5-4.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
The IUPAC name of sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid (CID 54598356) is sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid.
What is the SMILES notation for sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
The canonical SMILES for sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid is O=C(O)c1nc(=O)[nH]c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
The InChIKey is JULRRLFKUBPDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O4.Na/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1.
What are the key properties of sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid?
sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid has a molecular weight of 180.07 g/mol, XLogP of -4.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dioxo-1H-1,3,5-triazine-2-carboxylic acid is sourced from PubChem (CID 54598356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).